Published September 18, 2023
| Version v1
Dataset
Open
Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters
Authors/Creators
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Strieth-Kalthoff, Felix1
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Hao, Han1
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Rathore, Vandana2
- Derasp, Joshua3
- Gaudin, Théophile4
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Angello, Nicholas H.2
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Seifrid, Martin1
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Trushina, Ekaterina5
- Guy, Mason3
- Liu, Junliang3
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Tang, Xun6
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Mamada, Masashi7
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Wang, Wesley2
- Tsagaantsooj, Tuul7
- Lavigne, Cyrille1
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Wu, Tony C.1
- Hotta, Kazuhiro1
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Bodo, Leticia1
- Li, Shangyu1
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Haddadnia, Mohammad1
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Wolos, Agnieszka8
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Roszak, Rafal8
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Ser, Cher-Tian1
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Bozal-Ginesta, Carlota1
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Hickman, Riley1
- Vestfrid, Jenya1
- Aguilar-Gránda, Andrés1
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Klimareva, Elena L.5
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Sigerson, Ralph C.5
- Huo, Wenduan5
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Gahler, Daniel5
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Lach, Slawomir5
- Warzybok, Adrian5
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Borodin, Oleg5
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Rohrbach, Simon5
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Sanchez-Lengeling, Benjamin9
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Adachi, Chihaya7
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Grzybowski, Bartosz A.10
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Cronin, Leroy5
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Hein, Jason E.3
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Burke, Martin D.2
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Aspuru-Guzik, Alán1
- 1. Department of Chemistry, University of Toronto, Toronto, ON, Canada
- 2. Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL, USA
- 3. Department of Chemistry, University of British Columbia, Vancouver, BC, Canada
- 4. Department of Computer Science, University of Toronto, Toronto, ON, Canada
- 5. School of Chemistry, University of Glasgow, Glasgow, UK
- 6. Center for Organic Photonics and Electronics Research (OPERA), Kyushu University, Fukuoka, Japan
- 7. Center for Organic Photonics and Electronics Research (OPERA), Kyushu University, Fukuoka, Japan.
- 8. Allchemy Inc., Highland, IN, USA
- 9. Google Research, Brain Team, USA
- 10. Allchemy Inc., Highland, IN, USA.
Description
Datasets related to the paper "Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters".
- Structures of all building blocks (cap_building_blocks.csv, bridge_building_blocks.csv, core_building_blocks.csv)
- Seed dataset of OSL emitters and their spectroscopic properties (seed_dataset_exp.csv)
- Full dataset of OSL emitters and their spectroscopic properties (full_dataset_exp.csv)
- Selected computed excited-state descriptors for training the graph neural network (seed_dataset_tddft.csv)
- Full dataset of computed excited-state descriptors (full_dataset_comp.csv)
- Raw HPLC-MS data of all synthesis – characterization runs (hplcms_runs.zip)
- Raw NMR data of all fully characterized compounds (nmr_data.zip)
Files
bridge_building_blocks.csv
Files
(31.5 GB)
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